Exploring the Electronic Properties of 4,6-dimethyl-2H-chromen-2-one Substitute Coumarin Derivative via DFT Analysis

In this study, we investigated the photophysical properties of 1H-imidazole substituted coumarin derivatives, specifically 4-((2-(1H-imidazol-1-yl)-1-(2-oxo-2H-chromen-3-yl)ethoxy)methyl)-6-methyl-2H-chromen-2-one (2HOE), using Density Functional Theory (DFT). The optimized bond lengths, angles, and dihedral angles of 2HOE were estimated with the DFT-B3LYP-6-311G basis set. The calculated crucial parameters such as the highest occupied molecular orbital and lowest unoccupied molecular orbital gap, solvation energy, ionization potential, electron affinity, chemical hardness, electron chemical potential, electronegativity, and global electrophilicity in different mediums to gain insights into the compound's behavior. Additionally, we estimated the molecular electrostatic potential map, total electron density, and electrostatic potential of the 2HOE molecule to study its nucleophilic and electrophilic regions. Understanding the structural, electronic, and optical properties of this compound provides valuable insights into its behavior across various mediums, with significant implications for potential biological applications.